diff options
author | helma@in-silico.ch <helma@in-silico.ch> | 2018-09-17 16:54:23 +0200 |
---|---|---|
committer | helma@in-silico.ch <helma@in-silico.ch> | 2018-09-17 16:54:23 +0200 |
commit | ea0864ae89d57839177c850e3b473f0aa5987474 (patch) | |
tree | 5f2d10537b7d55c48f2517b8e1cf879437018a55 /lib/dataset.rb | |
parent | 6d6be53a110e71d0d56ae5ea9a2675f76f7c84ec (diff) |
smiles as identifier for sdf export
Diffstat (limited to 'lib/dataset.rb')
-rw-r--r-- | lib/dataset.rb | 4 |
1 files changed, 3 insertions, 1 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index b32d526..4e504de 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -139,7 +139,9 @@ module OpenTox # @return [String] def to_sdf substances.each do |substance| - puts substance.sdf.sub(/\$\$\$\$\n/,"") + sdf_lines = substance.sdf.sub(/\$\$\$\$\n/,"").split("\n") + sdf_lines[0] = substance.smiles + puts sdf_lines.join("\n") features.each do |f| puts "> <#{f.name}>" puts values(substance,f).uniq.join "," |